Mrv0541 06301311522D          

 33 36  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613   -0.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6363    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 17 20  1  6  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  2  0  0  0  0
 25 13  2  0  0  0  0
 25 19  1  0  0  0  0
 14 26  1  6  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 18  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 17  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 21 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00648

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1

> <INCHI_KEY>
IWOJSSFCRQKNKN-IFBJMGMISA-N

> <FORMULA>
C21H18Cl2N2O8

> <MOLECULAR_WEIGHT>
497.282

> <EXACT_MASS>
496.044020976

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999223184178855

> <JCHEM_AVERAGE_POLARIZABILITY>
46.011848044668184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.8042210506666665

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.9296819898591724

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.096568434133641

> <JCHEM_PKA_STRONGEST_BASIC>
-1.02672395212982

> <JCHEM_POLAR_SURFACE_AREA>
161.39999999999998

> <JCHEM_REFRACTIVITY>
115.73499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00648

> <NAME>
Lorazepam glucuronide

> <UNII>
P0G8I56129

$$$$